[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone

C19H27N3O4 — CID 168596983

IUPAC[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)CO)cc(C(=O)N2CCCC2)c1)N1CCCC1
InChIInChI=1S/C19H27N3O4/c23-13-17(24)12-20-16-10-14(18(25)21-5-1-2-6-21)9-15(11-16)19(26)22-7-3-4-8-22/h9-11,17,20,23-24H,1-8,12-13H2
InChIKeyWNKVCYRPJMRCBE-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.92
Rot. Bonds6

About [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone

[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 168596983) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID168596983
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)CO)cc(C(=O)N2CCCC2)c1)N1CCCC1
InChIInChI=1S/C19H27N3O4/c23-13-17(24)12-20-16-10-14(18(25)21-5-1-2-6-21)9-15(11-16)19(26)22-7-3-4-8-22/h9-11,17,20,23-24H,1-8,12-13H2
InChIKeyWNKVCYRPJMRCBE-UHFFFAOYSA-N
XLogP0.92
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
CID 168638094
[3-(2,3-dihydroxypropylamino)phenyl]-morpholin-4-ylmethanone
CID 168593580
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
N-[3-acetamido-5-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 24610391
5-(piperidine-1-carbonyl)benzene-1,3-dicarbonyl chloride
CID 156548712
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-[3-(piperidin-1-ylmethyl)anilino]propane-1,2-diol
CID 168593426
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
N-butan-2-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841093
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone (CID 168596983) is [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NCC(O)CO)cc(C(=O)N2CCCC2)c1)N1CCCC1.
What is the InChIKey of [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WNKVCYRPJMRCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-13-17(24)12-20-16-10-14(18(25)21-5-1-2-6-21)9-15(11-16)19(26)22-7-3-4-8-22/h9-11,17,20,23-24H,1-8,12-13H2.
What are the key properties of [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone?
[3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 361.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropylamino)-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168596983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).